5-[5-(difluoromethoxy)-2'-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C35H43F2N7O4 — CID 174154290

IUPAC5-[5-(difluoromethoxy)-2'-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESC[C@H]1CN2CCC[C@@]2(COc2nc3c(c(N4CCCn5nc(C(=O)N(C)C)cc5C4)n2)COC2(CCc4ccc(OC(F)F)cc42)C3)C1
InChIInChI=1S/C35H43F2N7O4/c1-22-16-34(9-4-12-43(34)18-22)21-46-33-38-29-17-35(10-8-23-6-7-25(15-27(23)35)48-32(36)37)47-20-26(29)30(39-33)42-11-5-13-44-24(19-42)14-28(40-44)31(45)41(2)3/h6-7,14-15,22,32H,4-5,8-13,16-21H2,1-3H3/t22-,34+,35?/m1/s1
InChIKeySAMQRAHUKDZREP-IPJKOCSASA-N
MW663.77 g/mol
LogP4.55
Rot. Bonds7

About 5-[5-(difluoromethoxy)-2'-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

5-[5-(difluoromethoxy)-2'-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 174154290) has the molecular formula C35H43F2N7O4 and a molecular weight of 663.77 g/mol. Its IUPAC name is 5-[5-(difluoromethoxy)-2'-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name5-[5-(difluoromethoxy)-2'-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID174154290
Molecular FormulaC35H43F2N7O4
Molecular Weight663.77 g/mol
Exact Mass663.33
IUPAC Name5-[5-(difluoromethoxy)-2'-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESC[C@H]1CN2CCC[C@@]2(COc2nc3c(c(N4CCCn5nc(C(=O)N(C)C)cc5C4)n2)COC2(CCc4ccc(OC(F)F)cc42)C3)C1
InChIInChI=1S/C35H43F2N7O4/c1-22-16-34(9-4-12-43(34)18-22)21-46-33-38-29-17-35(10-8-23-6-7-25(15-27(23)35)48-32(36)37)47-20-26(29)30(39-33)42-11-5-13-44-24(19-42)14-28(40-44)31(45)41(2)3/h6-7,14-15,22,32H,4-5,8-13,16-21H2,1-3H3/t22-,34+,35?/m1/s1
InChIKeySAMQRAHUKDZREP-IPJKOCSASA-N
XLogP4.55
TPSA98.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.77
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-[5-(difluoromethoxy)-2'-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide with MolForge

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Related Compounds

CID 164798964
CID 164798964
CID 164799069
CID 164799069
CID 169126279
CID 169126279
CID 169145416
CID 169145416
CID 169145457
CID 169145457
CID 169145476
CID 169145476
CID 169145537
CID 169145537
CID 169145634
CID 169145634
CID 169145734
CID 169145734
CID 169145928
CID 169145928
CID 169145982
CID 169145982
CID 169146001
CID 169146001

Frequently Asked Questions

What is the IUPAC name of 5-[5-(difluoromethoxy)-2'-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of 5-[5-(difluoromethoxy)-2'-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 174154290) is 5-[5-(difluoromethoxy)-2'-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for 5-[5-(difluoromethoxy)-2'-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for 5-[5-(difluoromethoxy)-2'-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is C[C@H]1CN2CCC[C@@]2(COc2nc3c(c(N4CCCn5nc(C(=O)N(C)C)cc5C4)n2)COC2(CCc4ccc(OC(F)F)cc42)C3)C1.
What is the InChIKey of 5-[5-(difluoromethoxy)-2'-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is SAMQRAHUKDZREP-IPJKOCSASA-N. The full InChI is InChI=1S/C35H43F2N7O4/c1-22-16-34(9-4-12-43(34)18-22)21-46-33-38-29-17-35(10-8-23-6-7-25(15-27(23)35)48-32(36)37)47-20-26(29)30(39-33)42-11-5-13-44-24(19-42)14-28(40-44)31(45)41(2)3/h6-7,14-15,22,32H,4-5,8-13,16-21H2,1-3H3/t22-,34+,35?/m1/s1.
What are the key properties of 5-[5-(difluoromethoxy)-2'-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
5-[5-(difluoromethoxy)-2'-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 663.77 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(difluoromethoxy)-2'-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 174154290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).